Dataset

Dihydroergocristine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00516 contains the MS2 mass spectrum of Dihydroergocristine with the InChIkey DEQITUUQPICUMR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
SMILES CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
InChI Key DEQITUUQPICUMR-UHFFFAOYSA-N
Molecular Formula C35H41N5O5
Exact Mass 611.311 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00516
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MetadataPublished 2016-01-19
Related Molecule
  • N-(7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    32638 BindingDB
    HMDB0251309 Human Metabolome Database
    91714 ChEBI
    278 Guide to Pharmacology
    3065 PubChem
    CHEMBL1967279 ChEMBL
    LSM-1568 LINCS
    PD045388 ProbesDrugs
    MTBLC91714 Metabolights
    The data in this table is sourced from UniChem at EBI.